GENERAL INFO

Title: Triphenylguanidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C19H17N3
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -897.907573168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 4.5124 -0.5427 4.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8154 -121.7981 -127.5540 -0.4361 -2.0528 -2.0269

JOB |

Energies

Energy Value Units
SCF Done: -897.907573168 Eh
Zero-point correction 0.317121 Eh
Thermal correction to Energy 0.344787 Eh
Thermal correction to Enthalpy 0.345969 Eh
Thermal correction to Gibbs Free Energy 0.255222 Eh
Sum of electronic and zero-point Energies -897.590452 Eh
Sum of electronic and thermal Energies -897.562786 Eh
Sum of electronic and thermal Enthalpies -897.561604 Eh
Sum of electronic and thermal Free Energies -897.652352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 4.5124 -0.5427 4.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8154 -121.7981 -127.5540 -0.4361 -2.0528 -2.0269

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